Kinetic Modeling of Toluene Oxidation for Surrogate Fuel Applications
New environmental issues, like the effect of combustion-generated greenhouse gases, provide motivation to better characterize oxidation of hydrocarbons. Transportation, in particular, significantly contributes to energy consumption and CO{sub 2} emissions. Kinetic studies about the combustion of fuels under conditions typical of internal combustion engines provides important support to improve mechanism formulation and to eventually provide better computational tools that can be used to increase the engine performance. It is foreseeable that at least in the next 30 years the main transportation fuels will be either gasoline or diesel. Unfortunately, these fuels are very complex mixtures of many components. Moreover, their specifications and performance requirements significantly change the composition of these fuels: gasoline and diesel mixtures are different if coming from different refineries or they are different from winter to summer. At the same time a fuel with a well defined and reproducible composition is needed for both experimental and modeling work. In response to these issues, surrogate fuels are proposed. Surrogate fuels are defined as mixtures of a small number of hydrocarbons whose relative concentrations is adjusted in order to approximate the chemical and physical properties of a real fuel. Surrogate fuels are then very useful both for the design of reproducible experimental tests and also for the development of reliable kinetic models. The primary reference fuels (PRF) are a typical and old example of surrogate fuel: n-heptane and iso-octane mixtures are used to reproduce antiknock propensity of complex mixtures contained in a gasoline. PRFs are not able to surrogate gasoline in operating conditions different from standard ones and new surrogates have been recently proposed. Toluene is included in all of them as a species able to represent the behavior of aromatic compounds. On the other side, the toluene oxidation chemistry is not so well established and uncertainties still remain in the mechanism. This is especially true in the low temperature regime (< 850K). In these conditions, the toluene reactivity is too low to be conveniently investigated. Nonetheless, gasoline surrogates work in the engine at low temperatures, because of the presence of very reactive alkanes. The effect of these component interactions have to be taken into account. This work's aim is to present the model activity carried out by two different research groups, comparing the main pathways and results, matching data carried out in different devices both for pure toluene and mixtures. This is the starting point for a further activity to improve the two kinetic schemes.
- Research Organization:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- W-7405-ENG-48
- OSTI ID:
- 952079
- Report Number(s):
- LLNL-CONF-412442; TRN: US200913%%361
- Resource Relation:
- Conference: Presented at: Italian Section of the Combustion Institute Combustion Colloquia, Naples, Italy, Apr 26 - Apr 28, 2009
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ALKANES
AROMATICS
CHEMISTRY
COMBUSTION
ENERGY CONSUMPTION
ENGINES
GASOLINE
GREENHOUSE GASES
HYDROCARBONS
INTERNAL COMBUSTION ENGINES
KINETICS
MIXTURES
OXIDATION
PHYSICAL PROPERTIES
SPECIFICATIONS
TOLUENE